[1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

C28H37N3O7 — CID 3490835

About [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate

[1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (PubChem CID 3490835) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

Molecular Properties

• Compound Name: [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• PubChem CID: 3490835
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H37N3O7/c1-8-30(9-2)13-10-14-31-24(18-11-12-19(36-5)20(15-18)37-6)22(26(33)27(31)34)25(32)21-16(3)23(28(35)38-7)29-17(21)4/h11-12,15,24,29,32H,8-10,13-14H2,1-7H3
• InChIKey: UIPRMKVECLWHSN-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 125.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The IUPAC name of [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate (CID 3490835) is [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate.

What is the SMILES notation for [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The canonical SMILES for [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccc(OC)c(OC)c1.

What is the InChIKey of [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

The InChIKey is UIPRMKVECLWHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-8-30(9-2)13-10-14-31-24(18-11-12-19(36-5)20(15-18)37-6)22(26(33)27(31)34)25(32)21-16(3)23(28(35)38-7)29-17(21)4/h11-12,15,24,29,32H,8-10,13-14H2,1-7H3.

What are the key properties of [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate?

[1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate has a molecular weight of 527.62 g/mol, XLogP of 0.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(diethylazaniumyl)propyl]-2-(3,4-dimethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate is sourced from PubChem (CID 3490835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).